GENERAL INFO

Title: 000236106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -695.010189509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0302 -1.2821 1.7159 2.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1662 -95.7614 -96.7694 0.3322 -0.6772 2.1156

JOB |

Energies

Energy Value Units
SCF Done: -695.010094320 Eh
Zero-point correction 0.307148 Eh
Thermal correction to Energy 0.323211 Eh
Thermal correction to Enthalpy 0.324155 Eh
Thermal correction to Gibbs Free Energy 0.265224 Eh
Sum of electronic and zero-point Energies -694.702947 Eh
Sum of electronic and thermal Energies -694.686883 Eh
Sum of electronic and thermal Enthalpies -694.685939 Eh
Sum of electronic and thermal Free Energies -694.744870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0256 -1.7169 1.2809 2.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1564 -96.9789 -95.4963 0.1990 -0.3568 2.0172

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